3-[2-[(4R)-7-(2-chloro-5-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid

C23H19ClFNO3 — CID 153096912

IUPAC3-[2-[(4R)-7-(2-chloro-5-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1CC[C@@H]1CCOc2cc(-c3cc(F)ccc3Cl)ccc21
InChIInChI=1S/C23H19ClFNO3/c24-21-6-4-17(25)12-20(21)15-3-5-18-14(8-10-29-22(18)11-15)1-2-16-13-26-9-7-19(16)23(27)28/h3-7,9,11-14H,1-2,8,10H2,(H,27,28)/t14-/m1/s1
InChIKeyVQHLBVPNWDXXRY-CQSZACIVSA-N
MW411.86 g/mol
LogP5.74
Rot. Bonds5

About 3-[2-[(4R)-7-(2-chloro-5-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[(4R)-7-(2-chloro-5-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 153096912) has the molecular formula C23H19ClFNO3 and a molecular weight of 411.86 g/mol. Its IUPAC name is 3-[2-[(4R)-7-(2-chloro-5-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(4R)-7-(2-chloro-5-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
PubChem CID153096912
Molecular FormulaC23H19ClFNO3
Molecular Weight411.86 g/mol
Exact Mass411.10
IUPAC Name3-[2-[(4R)-7-(2-chloro-5-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1CC[C@@H]1CCOc2cc(-c3cc(F)ccc3Cl)ccc21
InChIInChI=1S/C23H19ClFNO3/c24-21-6-4-17(25)12-20(21)15-3-5-18-14(8-10-29-22(18)11-15)1-2-16-13-26-9-7-19(16)23(27)28/h3-7,9,11-14H,1-2,8,10H2,(H,27,28)/t14-/m1/s1
InChIKeyVQHLBVPNWDXXRY-CQSZACIVSA-N
XLogP5.74
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.86
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-[(4R)-7-(2-chloro-5-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid with MolForge

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Related Compounds

sodium (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
CID 145956795
AP5 sodium
CID 145961418
3-(3-(2-(Benzyloxy)-5-chlorophenyl)pyridin-2-yl)benzoic acid
CID 11235389
3-[4-(5-Chloro-2-phenylmethoxyphenyl)-3-pyridinyl]benzoic acid
CID 11350546
3-(3-(2-(Benzyloxy)-5-chlorophenyl)pyridin-4-yl)benzoic acid
CID 11464169
(3S)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 118642372
(3S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 118642390
sodium (2S,3R)-3-cyclopropyl-3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
CID 145959273
3-[2-(5-Chloro-2-phenylmethoxyphenyl)-3-pyridinyl]benzoic acid
CID 44410931
Sodium 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-4-carboxylate
CID 44455021
(2-Chloro-5-hydroxyphenyl)-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperidin-1-yl]methanone
CID 168278327
US10179769, Example 86
CID 77105324

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4R)-7-(2-chloro-5-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[2-[(4R)-7-(2-chloro-5-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid (CID 153096912) is 3-[2-[(4R)-7-(2-chloro-5-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[2-[(4R)-7-(2-chloro-5-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[2-[(4R)-7-(2-chloro-5-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid is O=C(O)c1ccncc1CC[C@@H]1CCOc2cc(-c3cc(F)ccc3Cl)ccc21.
What is the InChIKey of 3-[2-[(4R)-7-(2-chloro-5-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid?
The InChIKey is VQHLBVPNWDXXRY-CQSZACIVSA-N. The full InChI is InChI=1S/C23H19ClFNO3/c24-21-6-4-17(25)12-20(21)15-3-5-18-14(8-10-29-22(18)11-15)1-2-16-13-26-9-7-19(16)23(27)28/h3-7,9,11-14H,1-2,8,10H2,(H,27,28)/t14-/m1/s1.
What are the key properties of 3-[2-[(4R)-7-(2-chloro-5-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid?
3-[2-[(4R)-7-(2-chloro-5-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 411.86 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4R)-7-(2-chloro-5-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 153096912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).